2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H13ClN4O2S — CID 133435746

IUPAC2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(NC3CCCOc4cc(Cl)ccc43)nn12
InChIInChI=1S/C15H13ClN4O2S/c16-9-3-4-10-11(2-1-7-22-12(10)8-9)18-14-19-20-13(21)5-6-17-15(20)23-14/h3-6,8,11H,1-2,7H2,(H,18,19)
InChIKeySWUYOCYLLNOKQX-UHFFFAOYSA-N
MW348.82 g/mol
LogP3.13
Rot. Bonds2

About 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133435746) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133435746
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(NC3CCCOc4cc(Cl)ccc43)nn12
InChIInChI=1S/C15H13ClN4O2S/c16-9-3-4-10-11(2-1-7-22-12(10)8-9)18-14-19-20-13(21)5-6-17-15(20)23-14/h3-6,8,11H,1-2,7H2,(H,18,19)
InChIKeySWUYOCYLLNOKQX-UHFFFAOYSA-N
XLogP3.13
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133435746) is 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(NC3CCCOc4cc(Cl)ccc43)nn12.
What is the InChIKey of 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SWUYOCYLLNOKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c16-9-3-4-10-11(2-1-7-22-12(10)8-9)18-14-19-20-13(21)5-6-17-15(20)23-14/h3-6,8,11H,1-2,7H2,(H,18,19).
What are the key properties of 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 348.82 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133435746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).